1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid

C13H19ClN4O3 — CID 114445817

IUPAC1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid
SMILESCCCCn1ncc(N2CCNCC2C(=O)O)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O3/c1-2-3-5-18-12(19)11(14)9(8-16-18)17-6-4-15-7-10(17)13(20)21/h8,10,15H,2-7H2,1H3,(H,20,21)
InChIKeyCDFPUYXQFDOFOW-UHFFFAOYSA-N
MW314.77 g/mol
LogP0.56
Rot. Bonds5

About 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid

1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid (PubChem CID 114445817) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid
PubChem CID114445817
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid
SMILESCCCCn1ncc(N2CCNCC2C(=O)O)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O3/c1-2-3-5-18-12(19)11(14)9(8-16-18)17-6-4-15-7-10(17)13(20)21/h8,10,15H,2-7H2,1H3,(H,20,21)
InChIKeyCDFPUYXQFDOFOW-UHFFFAOYSA-N
XLogP0.56
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-4-chloro-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445759
2-butyl-4-chloro-5-(2,2-dimethylpiperazin-1-yl)pyridazin-3-one
CID 114445784
1-(3-propyltriazol-4-yl)piperazine-2-carboxylic acid
CID 114222990
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-propylpyridazin-3-one
CID 104922079
5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one
CID 114444353
5-(4-amino-3-ethylpiperidin-1-yl)-2-butyl-4-chloropyridazin-3-one
CID 114446592
4-chloro-5-hydroxy-2-pentylpyridazin-3-one
CID 54683702
4-chloro-2-(2-hydroxyethyl)-5-(3-piperazin-1-ylazetidin-1-yl)pyridazin-3-one
CID 114446079
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
CID 83488497
4-chloro-5-imidazol-1-yl-2-pentylpyridazin-3-one
CID 69188393
2-butyl-4-chloro-5-[methyl(morpholin-2-ylmethyl)amino]pyridazin-3-one
CID 114446630
5-(3-aminoazetidin-1-yl)-4-chloro-2-propylpyridazin-3-one
CID 114445742

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid (CID 114445817) is 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid is CCCCn1ncc(N2CCNCC2C(=O)O)c(Cl)c1=O.
What is the InChIKey of 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid?
The InChIKey is CDFPUYXQFDOFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-2-3-5-18-12(19)11(14)9(8-16-18)17-6-4-15-7-10(17)13(20)21/h8,10,15H,2-7H2,1H3,(H,20,21).
What are the key properties of 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid?
1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid has a molecular weight of 314.77 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-5-chloro-6-oxopyridazin-4-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 114445817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).